1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 342940
• 分子式: C27H32FN5O3
• 平均质量: 493.5730832
• 单一同位素质量: 493.24891813
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H32FN5O3/c28-20-6-7-23-24(14-20)31-25(30-23)8-9-26(34)32-15-22(36-18-19-10-12-29-13-11-19)16-33(27(35)17-32)21-4-2-1-3-5-21/h6-7,10-14,21-22H,1-5,8-9,15-18H2,(H,30,31)
• InChIKey: DPNZIFFLAXEUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9146657
• LogD (pH = 7.4): 2.2506645
• Log P: 2.2562735
• 摩尔折射率: 132.0493 cm^3
• 极化性: 52.2739 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.11
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7